CID 118819144

153338-22-8

Structural Information

Molecular Formula

C₇H₂F₅NO₃

SMILES

C1=CC(=C(C(=C1[N+](=O)[O-])F)OC(F)(F)F)F

InChI

InChI=1S/C7H2F5NO3/c8-3-1-2-4(13(14)15)5(9)6(3)16-7(10,11)12/h1-2H

InChIKey

VEKVBPGVBXIISL-UHFFFAOYSA-N

Compound name

1,3-difluoro-4-nitro-2-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.99548 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	244.00276	137.6
[M+Na]+	265.98470	148.1
[M-H]-	241.98820	135.9
[M+NH4]+	261.02930	154.7
[M+K]+	281.95864	141.8
[M+H-H2O]+	225.99274	132.9
[M+HCOO]-	287.99368	157.3
[M+CH3COO]-	302.00933	185.8
[M+Na-2H]-	263.97015	144.1
[M]+	242.99493	131.7
[M]-	242.99603	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe